3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid

C12H14BrNO4 — CID 119177169

IUPAC3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-11(15)14-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCVGKRHXNMQJBRJ-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.59
Rot. Bonds6

About 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid

3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid (PubChem CID 119177169) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
PubChem CID119177169
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
SMILESCOc1ccc(Br)cc1CC(=O)NCCC(=O)O
InChIInChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-11(15)14-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyCVGKRHXNMQJBRJ-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]pentanoic acid
CID 119234651
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
2-[2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119241942
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
N-(3-aminobutyl)-2-(5-bromo-2-methoxyphenyl)acetamide
CID 119497012
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 29416457
N-[(5-bromo-2-methoxyphenyl)methyl]benzamide
CID 49172987
2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 119187587
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
(2R)-2-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119244111
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-(methylamino)acetamide
CID 115152018

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid (CID 119177169) is 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid is COc1ccc(Br)cc1CC(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
The InChIKey is CVGKRHXNMQJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-18-10-3-2-9(13)6-8(10)7-11(15)14-5-4-12(16)17/h2-3,6H,4-5,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid?
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid has a molecular weight of 316.15 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119177169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).